Geometry & MOs

Info

ID:	223923
PubChem CID:	85335785
Reduced:	N3O10H39C41 (1)
Stoich.:	A3B10C39D41 (1)
Weight, g/mol:	733.387122
ΔH_f, kcal/mol:	-290.27
Dipole, Da:	4.44
IP(EA), eV:	-8.54(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-2-[[1-[2-[[1-[6-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)CNC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)OCC8=CC=CC=C8

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)CNC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)OCC8=CC=CC=C8

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):